data_8TB # _chem_comp.id 8TB _chem_comp.name ;(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H42 Cl N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-06 _chem_comp.pdbx_modified_date 2018-03-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 692.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5NCG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8TB C11 C1 C 0 1 N N N 9.803 20.869 19.459 3.668 -1.215 -0.204 C11 8TB 1 8TB C12 C2 C 0 1 N N S 8.964 19.640 19.064 4.995 -0.652 0.237 C12 8TB 2 8TB C13 C3 C 0 1 N N N 9.034 19.492 17.505 4.771 0.682 0.953 C13 8TB 3 8TB C15 C4 C 0 1 Y N N 8.591 17.103 17.038 6.822 2.114 0.852 C15 8TB 4 8TB C17 C5 C 0 1 Y N N 6.080 17.691 16.059 7.722 1.113 3.267 C17 8TB 5 8TB C19 C6 C 0 1 Y N N 7.757 16.075 16.586 8.017 2.564 1.385 C19 8TB 6 8TB C20 C7 C 0 1 N N N 14.130 24.197 17.073 -2.045 -0.048 -0.960 C20 8TB 7 8TB C21 C8 C 0 1 N N S 15.625 24.390 15.071 -4.029 1.466 -0.756 C21 8TB 8 8TB C22 C9 C 0 1 N N N 13.478 25.360 14.910 -2.918 1.379 -2.847 C22 8TB 9 8TB C23 C10 C 0 1 N N N 13.939 25.095 13.536 -4.137 2.329 -2.970 C23 8TB 10 8TB C24 C11 C 0 1 N N N 12.196 25.895 19.552 -0.899 -2.817 -3.074 C24 8TB 11 8TB C25 C12 C 0 1 N N N 16.802 24.890 15.675 -4.583 0.753 0.391 C25 8TB 12 8TB C1 C13 C 0 1 N N N 19.634 26.438 15.340 -5.961 -1.431 1.544 C1 8TB 13 8TB C10 C14 C 0 1 N N S 12.923 24.564 17.740 -1.046 -0.724 -1.864 C10 8TB 14 8TB C14 C15 C 0 1 Y N N 8.188 18.426 17.017 6.075 1.167 1.530 C14 8TB 15 8TB C16 C16 C 0 1 Y N N 6.927 18.694 16.509 6.526 0.668 2.737 C16 8TB 16 8TB C18 C17 C 0 1 Y N N 6.503 16.384 16.089 8.466 2.063 2.593 C18 8TB 17 8TB C2 C18 C 0 1 N N S 19.288 25.095 15.722 -6.365 -0.030 1.924 C2 8TB 18 8TB C26 C19 C 0 1 N N N 11.557 22.657 21.100 1.718 -3.541 -0.637 C26 8TB 19 8TB C27 C20 C 0 1 N N S 12.715 24.565 20.108 -0.471 -3.029 -1.603 C27 8TB 20 8TB C28 C21 C 0 1 N N N 11.905 24.005 21.115 0.810 -3.807 -1.532 C28 8TB 21 8TB C29 C22 C 0 1 N N N 13.224 19.839 19.895 1.818 -2.272 2.788 C29 8TB 22 8TB C3 C23 C 0 1 N N N 20.218 23.990 15.213 -7.887 0.142 1.776 C3 8TB 23 8TB C30 C24 C 0 1 N N N 11.765 19.372 20.027 3.195 -2.086 2.104 C30 8TB 24 8TB C31 C25 C 0 1 N N N 12.273 22.470 18.858 0.625 -1.383 -0.090 C31 8TB 25 8TB C32 C26 C 0 1 N N N 6.900 18.881 20.144 5.462 0.410 -1.906 C32 8TB 26 8TB C33 C27 C 0 1 N N N 5.454 19.235 20.423 6.341 0.627 -3.110 C33 8TB 27 8TB C34 C28 C 0 1 N N N 13.268 21.059 20.646 1.034 -3.056 1.703 C34 8TB 28 8TB C35 C29 C 0 1 N N R 12.016 21.786 20.090 1.571 -2.454 0.387 C35 8TB 29 8TB C4 C30 C 0 1 N N R 19.720 23.837 13.779 -8.075 1.559 1.208 C4 8TB 30 8TB C49 C31 C 0 1 N N N 20.344 22.615 13.043 -8.819 2.439 2.215 C49 8TB 31 8TB C5 C32 C 0 1 N N R 18.228 23.640 14.029 -6.647 2.105 0.973 C5 8TB 32 8TB C6 C33 C 0 1 N N N 17.455 23.917 12.858 -6.659 2.909 -0.271 C6 8TB 33 8TB C7 C34 C 0 1 N N N 16.226 24.606 12.733 -6.049 2.812 -1.372 C7 8TB 34 8TB C8 C35 C 0 1 N N R 15.437 25.171 13.767 -5.047 1.843 -1.824 C8 8TB 35 8TB C9 C36 C 0 1 N N N 13.141 25.994 18.388 -1.786 -1.547 -2.944 C9 8TB 36 8TB N1 N1 N 0 1 N N N 17.982 24.602 15.177 -5.755 0.950 0.990 N1 8TB 37 8TB N2 N2 N 0 1 N N N 14.374 24.642 15.822 -2.916 0.846 -1.467 N2 8TB 38 8TB N3 N3 N 0 1 N N N 12.623 23.741 18.912 -0.230 -1.665 -1.091 N3 8TB 39 8TB N4 N4 N 0 1 N N N 7.585 19.839 19.500 5.849 -0.440 -0.934 N4 8TB 40 8TB N5 N5 N 0 1 N N N 11.064 20.630 19.835 2.882 -1.860 0.681 N5 8TB 41 8TB O1 O1 O 0 1 N N N 20.561 26.971 15.985 -5.857 -2.379 2.489 O1 8TB 42 8TB O2 O2 O 0 1 N N N 18.973 27.061 14.480 -5.731 -1.702 0.389 O2 8TB 43 8TB O3 O3 O 0 1 N N N 12.190 21.933 17.723 0.632 -0.283 0.422 O3 8TB 44 8TB O4 O4 O 0 1 N N N 9.355 22.003 19.339 3.306 -1.082 -1.354 O4 8TB 45 8TB O5 O5 O 0 1 N N N 7.382 17.806 20.487 4.406 0.999 -1.810 O5 8TB 46 8TB O6 O6 O 0 1 N N N 15.014 23.572 17.677 -2.065 -0.309 0.224 O6 8TB 47 8TB O7 O7 O 0 1 N N N 16.771 25.724 16.599 -3.890 -0.128 0.855 O7 8TB 48 8TB CL CL1 CL 0 0 N N N 10.162 16.651 17.644 6.257 2.743 -0.665 CL 8TB 49 8TB H12 H1 H 0 1 N N N 9.391 18.740 19.530 5.478 -1.353 0.918 H12 8TB 50 8TB H13 H2 H 0 1 N N N 10.074 19.279 17.216 4.392 1.416 0.242 H13 8TB 51 8TB H2A H3 H 0 1 N N N 8.712 20.438 17.045 4.046 0.546 1.756 H2A 8TB 52 8TB H17 H4 H 0 1 N N N 5.096 17.936 15.688 8.074 0.723 4.211 H17 8TB 53 8TB H19 H5 H 0 1 N N N 8.089 15.048 16.625 8.599 3.305 0.858 H19 8TB 54 8TB H21 H6 H 0 1 N N N 15.721 23.318 14.845 -3.652 2.415 -0.374 H21 8TB 55 8TB H96 H7 H 0 1 N N N 13.517 26.440 15.118 -3.012 0.560 -3.561 H96 8TB 56 8TB H97 H8 H 0 1 N N N 12.446 25.000 15.036 -1.995 1.929 -3.034 H97 8TB 57 8TB H23 H9 H 0 1 N N N 13.592 25.863 12.829 -3.838 3.366 -2.816 H23 8TB 58 8TB H95 H10 H 0 1 N N N 13.627 24.102 13.181 -4.629 2.205 -3.935 H95 8TB 59 8TB H24 H11 H 0 1 N N N 12.319 26.724 20.264 -0.034 -2.629 -3.711 H24 8TB 60 8TB H4A H12 H 0 1 N N N 11.144 25.836 19.235 -1.477 -3.665 -3.441 H4A 8TB 61 8TB H10 H13 H 0 1 N N N 12.068 24.600 17.048 -0.409 0.023 -2.337 H10 8TB 62 8TB H16 H14 H 0 1 N N N 6.592 19.719 16.462 5.945 -0.075 3.265 H16 8TB 63 8TB H18 H15 H 0 1 N N N 5.857 15.599 15.725 9.401 2.411 3.007 H18 8TB 64 8TB H22 H16 H 0 1 N N N 19.252 25.030 16.819 -6.059 0.185 2.947 H22 8TB 65 8TB H26 H17 H 0 1 N N N 10.920 22.269 21.881 2.622 -4.132 -0.631 H26 8TB 66 8TB H27 H18 H 0 1 N N N 13.759 24.675 20.435 -1.259 -3.529 -1.039 H27 8TB 67 8TB H28 H19 H 0 1 N N N 11.546 24.635 21.916 0.983 -4.606 -2.238 H28 8TB 68 8TB H29 H20 H 0 1 N N N 13.913 19.094 20.319 1.912 -2.858 3.702 H29 8TB 69 8TB H37 H21 H 0 1 N N N 13.483 20.019 18.841 1.349 -1.309 2.990 H37 8TB 70 8TB H31 H22 H 0 1 N N N 20.093 23.060 15.786 -8.286 -0.600 1.084 H31 8TB 71 8TB H32 H23 H 0 1 N N N 21.272 24.302 15.244 -8.374 0.054 2.747 H32 8TB 72 8TB H30 H24 H 0 1 N N N 11.564 18.943 21.020 3.712 -1.221 2.520 H30 8TB 73 8TB H36 H25 H 0 1 N N N 11.502 18.638 19.251 3.802 -2.983 2.223 H36 8TB 74 8TB H34 H26 H 0 1 N N N 4.967 18.402 20.951 5.866 1.342 -3.782 H34 8TB 75 8TB H35 H27 H 0 1 N N N 5.412 20.139 21.048 7.307 1.017 -2.790 H35 8TB 76 8TB H33 H28 H 0 1 N N N 4.932 19.422 19.473 6.485 -0.319 -3.631 H33 8TB 77 8TB H39 H29 H 0 1 N N N 13.182 20.873 21.727 1.257 -4.121 1.759 H39 8TB 78 8TB H38 H30 H 0 1 N N N 14.189 21.626 20.444 -0.038 -2.882 1.800 H38 8TB 79 8TB H41 H31 H 0 1 N N N 19.899 24.758 13.206 -8.623 1.518 0.266 H41 8TB 80 8TB H94 H32 H 0 1 N N N 21.417 22.793 12.881 -8.885 3.456 1.829 H94 8TB 81 8TB H49 H33 H 0 1 N N N 20.211 21.711 13.656 -9.822 2.043 2.371 H49 8TB 82 8TB H93 H34 H 0 1 N N N 19.844 22.477 12.073 -8.278 2.443 3.162 H93 8TB 83 8TB H5 H35 H 0 1 N N N 18.052 22.610 14.373 -6.385 2.761 1.802 H5 8TB 84 8TB H6 H36 H 0 1 N N N 17.871 23.545 11.933 -7.330 3.755 -0.227 H6 8TB 85 8TB H7 H37 H 0 1 N N N 15.842 24.715 11.729 -6.309 3.566 -2.100 H7 8TB 86 8TB H8 H38 H 0 1 N N N 15.721 26.220 13.937 -5.563 0.939 -2.148 H8 8TB 87 8TB H91 H39 H 0 1 N N N 14.181 26.140 18.717 -1.821 -1.003 -3.887 H91 8TB 88 8TB H92 H40 H 0 1 N N N 12.857 26.803 17.699 -2.789 -1.809 -2.610 H92 8TB 89 8TB H42 H41 H 0 1 N N N 7.138 20.714 19.314 6.693 -0.912 -1.010 H42 8TB 90 8TB H1 H42 H 0 1 N N N 20.657 27.876 15.713 -5.595 -3.263 2.197 H1 8TB 91 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8TB C7 C6 DOUB N N 1 8TB C7 C8 SING N N 2 8TB C6 C5 SING N N 3 8TB C49 C4 SING N N 4 8TB C23 C8 SING N N 5 8TB C23 C22 SING N N 6 8TB C8 C21 SING N N 7 8TB C4 C5 SING N N 8 8TB C4 C3 SING N N 9 8TB C5 N1 SING N N 10 8TB O2 C1 DOUB N N 11 8TB C22 N2 SING N N 12 8TB C21 C25 SING N N 13 8TB C21 N2 SING N N 14 8TB N1 C25 SING N N 15 8TB N1 C2 SING N N 16 8TB C3 C2 SING N N 17 8TB C1 C2 SING N N 18 8TB C1 O1 SING N N 19 8TB C25 O7 DOUB N N 20 8TB N2 C20 SING N N 21 8TB C17 C18 DOUB Y N 22 8TB C17 C16 SING Y N 23 8TB C18 C19 SING Y N 24 8TB C16 C14 DOUB Y N 25 8TB C19 C15 DOUB Y N 26 8TB C14 C15 SING Y N 27 8TB C14 C13 SING N N 28 8TB C15 CL SING N N 29 8TB C20 O6 DOUB N N 30 8TB C20 C10 SING N N 31 8TB C13 C12 SING N N 32 8TB O3 C31 DOUB N N 33 8TB C10 C9 SING N N 34 8TB C10 N3 SING N N 35 8TB C9 C24 SING N N 36 8TB C31 N3 SING N N 37 8TB C31 C35 SING N N 38 8TB N3 C27 SING N N 39 8TB C12 C11 SING N N 40 8TB C12 N4 SING N N 41 8TB O4 C11 DOUB N N 42 8TB C11 N5 SING N N 43 8TB N4 C32 SING N N 44 8TB C24 C27 SING N N 45 8TB N5 C30 SING N N 46 8TB N5 C35 SING N N 47 8TB C29 C30 SING N N 48 8TB C29 C34 SING N N 49 8TB C35 C34 SING N N 50 8TB C35 C26 SING N N 51 8TB C27 C28 SING N N 52 8TB C32 C33 SING N N 53 8TB C32 O5 DOUB N N 54 8TB C26 C28 DOUB N N 55 8TB C12 H12 SING N N 56 8TB C13 H13 SING N N 57 8TB C13 H2A SING N N 58 8TB C17 H17 SING N N 59 8TB C19 H19 SING N N 60 8TB C21 H21 SING N N 61 8TB C22 H96 SING N N 62 8TB C22 H97 SING N N 63 8TB C23 H23 SING N N 64 8TB C23 H95 SING N N 65 8TB C24 H24 SING N N 66 8TB C24 H4A SING N N 67 8TB C10 H10 SING N N 68 8TB C16 H16 SING N N 69 8TB C18 H18 SING N N 70 8TB C2 H22 SING N N 71 8TB C26 H26 SING N N 72 8TB C27 H27 SING N N 73 8TB C28 H28 SING N N 74 8TB C29 H29 SING N N 75 8TB C29 H37 SING N N 76 8TB C3 H31 SING N N 77 8TB C3 H32 SING N N 78 8TB C30 H30 SING N N 79 8TB C30 H36 SING N N 80 8TB C33 H34 SING N N 81 8TB C33 H35 SING N N 82 8TB C33 H33 SING N N 83 8TB C34 H39 SING N N 84 8TB C34 H38 SING N N 85 8TB C4 H41 SING N N 86 8TB C49 H94 SING N N 87 8TB C49 H49 SING N N 88 8TB C49 H93 SING N N 89 8TB C5 H5 SING N N 90 8TB C6 H6 SING N N 91 8TB C7 H7 SING N N 92 8TB C8 H8 SING N N 93 8TB C9 H91 SING N N 94 8TB C9 H92 SING N N 95 8TB N4 H42 SING N N 96 8TB O1 H1 SING N N 97 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8TB InChI InChI 1.03 ;InChI=1S/C36H42ClN5O7/c1-20-18-29(34(47)48)42-27(20)10-8-22-13-17-39(30(22)33(42)46)32(45)28-11-9-24-12-15-36(35(49)41(24)28)14-5-16-40(36)31(44)26(38-21(2)43)19-23-6-3-4-7-25(23)37/h3-4,6-8,10,12,15,20,22,24,26-30H,5,9,11,13-14,16-19H2,1-2H3,(H,38,43)(H,47,48)/t20-,22+,24+,26+,27+,28+,29+,30+,36-/m1/s1 ; 8TB InChIKey InChI 1.03 FZILKQWAXMUHKU-PKMCVEQOSA-N 8TB SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O" 8TB SMILES CACTVS 3.385 "C[CH]1C[CH](N2[CH]1C=C[CH]3CCN([CH]3C2=O)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O" 8TB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@@H]5N4C(=O)[C@@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(=O)C)C=C5)C(=O)O" 8TB SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(N2C1C=CC3CCN(C3C2=O)C(=O)C4CCC5N4C(=O)C6(CCCN6C(=O)C(Cc7ccccc7Cl)NC(=O)C)C=C5)C(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TB "Create component" 2017-03-06 EBI 8TB "Initial release" 2018-03-21 RCSB #